MaterSim / PyXtal_FF
Machine Learning Interatomic Potential Predictions
☆90Updated last year
Alternatives and similar repositories for PyXtal_FF:
Users that are interested in PyXtal_FF are comparing it to the libraries listed below
- ☆108Updated 2 years ago
- MACE-MP models☆93Updated 2 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- ☆57Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆75Updated 4 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Generating Deep Potential with Python☆66Updated this week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆47Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆53Updated 5 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 6 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 8 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).